(1S,5R)-3-[(5,7-dimethyl-2,1,3-benzoxadiazol-4-yl)sulfonyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 501594
• 分子式: C16H20N4O4S
• 平均质量: 364.4194
• 单一同位素质量: 364.12052614
• SMILES: S(=O)(=O)(c1c2c(c(cc1C)C)non2)N1C[C@@H]2N(C(=O)[C@H](C1)CC2)C
• Canonical SMILES: CN1[C@@H]2CC[C@H](C1=O)CN(C2)S(=O)(=O)c1c(C)cc(c2c1non2)C
• InChI: InChI=1S/C16H20N4O4S/c1-9-6-10(2)15(14-13(9)17-24-18-14)25(22,23)20-7-11-4-5-12(8-20)19(3)16(11)21/h6,11-12H,4-5,7-8H2,1-3H3/t11-,12+/m0/s1
• InChIKey: IMURYLVHIVBTID-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(5,7-dimethyl-2,1,3-benzoxadiazol-4-yl)sulfonyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(5,7-dimethyl-2,1,3-benzoxadiazol-4-ylsulfonyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(5,7-dimethyl-2,1,3-benzoxadiazol-4-yl)sulfonyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1611638
• LogD (pH = 7.4): 1.1611639
• Log P: 1.1611639
• 摩尔折射率: 91.7132 cm^3
• 极化性: 36.337784 Å^3
• 极化表面积: 96.61 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.72
• LOG S: -3.33
• 极化表面积: 96.61 Å^2
• 可自由旋转的化学键: 1